7-cycloheptyl-N,N-dimethyl-2-(5-(cis-6-oxotetrahydro-1H-pyrrolo[3,4-c]pyridin-5(6H,7H,7aH)-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 英文名称: 7-cycloheptyl-N,N-dimethyl-2-(5-(cis-6-oxotetrahydro-1H-pyrrolo[3,4-c]pyridin-5(6H,7H,7aH)-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
• 英文别名: 7-cycloheptyl-N,N-dimethyl-2-(5-((3aS,7aR)-6-oxotetrahydro-1H-pyrrolo[3,4-c]pyridin-5(6H,7H,7aH)-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide；2-[[5-[(3aS,7aR)-6-oxo-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyridin-2-yl]amino]-7-cycloheptyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• 化学式: C₂₈H₃₆N₈O₂
• 分子量: 516.646
• InChiKey: BXALLQBVYDONPU-ICSRJNTNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  38
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  7-cycloheptyl-N,N-dimethyl-2-(5-(cis-6-oxotetrahydro-1H-pyrrolo[3,4-c]pyridin-5(6H,7H,7aH)-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide 在 CHIRALPAK AD-H column 作用下， 以 四氢呋喃 、 甲醇 、 水 、 二乙胺 为溶剂， 反应 0.25h， 生成 7-cycloheptyl-N,N-dimethyl-2-(5-((3aS,7aR)-2-methyl-6-oxotetrahydro-1H-pyrrolo[3,4-c]pyridin-5(6H,7H,7aH)-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
  参考文献：
  名称：

  [EN] PYRROLOPYRIMIDINE COMPOUNDS AS INHIBITORS OF CDK4/6
  [FR] COMPOSÉS DE LA PYRROLOPYRIMIDINE UTILISÉS EN TANT QU'INHIBITEURS DES CDK4/6

  摘要：

  本发明涉及一种新型吡咯吡嘧啶化合物，其化学式为（I），其中R1、R2Y、R4、R8-R11、A和L的定义如下，以及其盐，包括其药用可接受盐。本发明的化合物是CDK4/6抑制剂，可用于治疗由CDK4/6介导的疾病和紊乱，如癌症，包括袍细胞淋巴瘤、脂肪肉瘤、非小细胞肺癌、黑色素瘤、鳞状细胞食管癌和乳腺癌。本发明还涉及包含本发明化合物的药物组合物。此外，本发明还涉及通过使用本发明化合物或包含本发明化合物的药物组合物来抑制CDK4/6活性和治疗相关疾病的方法。

  公开号：

  WO2011101409A1
• 作为产物：
  描述：

  2-chloro-7-cycloheptyl-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide 、 cis-tert-butyl 5-(6-aminopyridin-3-yl)-6-oxohexahydro-1H-pyrrolo[3,4-c]pyridine-2(3H)-carboxylate 在 tert-butyl (3aR,7aR)-5-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridin-3-yl]-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate 作用下， 生成 7-cycloheptyl-N,N-dimethyl-2-(5-(cis-6-oxotetrahydro-1H-pyrrolo[3,4-c]pyridin-5(6H,7H,7aH)-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
  参考文献：
  名称：

  PYRROLOPYRIMIDINE COMPOUNDS AS INHIBITORS OF CDK4/6

  摘要：

  本发明涉及公式（I）的新型吡咯并嘧啶化合物，其中R1，R2Y，R4，R8-R11，A和L在此处定义，并且包括其盐，包括医药上可接受的盐。本发明的化合物是CDK4/6抑制剂，可用于治疗由CDK4/6介导的疾病和障碍，如癌症，包括曼托细胞淋巴瘤，脂肪肉瘤，非小细胞肺癌，黑色素瘤，鳞状细胞食管癌和乳腺癌。本发明还涉及包含本发明化合物的制药组合物。本发明还涉及使用本发明化合物或包含本发明化合物的制药组合物来抑制CDK4/6活性和治疗与之相关的障碍的方法。

  公开号：

  US20130150342A1

文献信息

• PYRROLOPYRIMIDINE COMPOUNDS AS INHIBITORS OF CDK4/6
  申请人：Brain Christopher Thomas

  公开号：US20130150342A1

  公开（公告）日：2013-06-13

  The invention is directed to novel pyrrolopyrimidine compounds of formula (I) wherein R 1 , R 2Y , R 4 , R 8 -R 11 , A and L are defined herein and to salts, including pharmaceutically acceptable salts thereof. The compounds of the present invention are CDK4/6 inhibitors and could be useful in the treatment of diseases and disorders mediated by CDK4/6, such as cancer, including mantle cell lymphoma, liposarcoma, non small cell lung cancer, melanoma, squamous cell esophageal cancer and breast cancer. The invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting CDK4/6 activity and to the treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及公式（I）的新型吡咯并嘧啶化合物，其中R1，R2Y，R4，R8-R11，A和L在此处定义，并且包括其盐，包括医药上可接受的盐。本发明的化合物是CDK4/6抑制剂，可用于治疗由CDK4/6介导的疾病和障碍，如癌症，包括曼托细胞淋巴瘤，脂肪肉瘤，非小细胞肺癌，黑色素瘤，鳞状细胞食管癌和乳腺癌。本发明还涉及包含本发明化合物的制药组合物。本发明还涉及使用本发明化合物或包含本发明化合物的制药组合物来抑制CDK4/6活性和治疗与之相关的障碍的方法。
• US8957074B2
  申请人：——

  公开号：US8957074B2

  公开（公告）日：2015-02-17
• US9309252B2
  申请人：——

  公开号：US9309252B2

  公开（公告）日：2016-04-12
• [EN] PYRROLOPYRIMIDINE COMPOUNDS AS INHIBITORS OF CDK4/6<br/>[FR] COMPOSÉS DE LA PYRROLOPYRIMIDINE UTILISÉS EN TANT QU'INHIBITEURS DES CDK4/6
  申请人：NOVARTIS AG

  公开号：WO2011101409A1

  公开（公告）日：2011-08-25

  The invention is directed to novel pyrrolopyrimidine compounds of formula (I) wherein R1, R2Y, R4, R8- R11, A and L are defined herein and to salts, including pharmaceutically acceptable salts thereof. The compounds of the present invention are CDK4/6 inhibitors and could be useful in the treatment of diseases and disorders mediated by CDK4/6, such as cancer, including mantle cell lymphoma, liposarcoma, non small cell lung cancer, melanoma, squamous cell esophageal cancer and breast cancer. The invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting CDK4/6 activity and to the treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及一种新型吡咯吡嘧啶化合物，其化学式为（I），其中R1、R2Y、R4、R8-R11、A和L的定义如下，以及其盐，包括其药用可接受盐。本发明的化合物是CDK4/6抑制剂，可用于治疗由CDK4/6介导的疾病和紊乱，如癌症，包括袍细胞淋巴瘤、脂肪肉瘤、非小细胞肺癌、黑色素瘤、鳞状细胞食管癌和乳腺癌。本发明还涉及包含本发明化合物的药物组合物。此外，本发明还涉及通过使用本发明化合物或包含本发明化合物的药物组合物来抑制CDK4/6活性和治疗相关疾病的方法。
• Pyrrolopyrimidine compounds as inhibitors of CDK4/6
  申请人：Brain Christopher Thomas

  公开号：US08957074B2

  公开（公告）日：2015-02-17

  The invention is directed to novel pyrrolopyrimidine compounds of formula (I) wherein R1, R2Y, R4, R8-R11, A and L are defined herein and to salts, including pharmaceutically acceptable salts thereof. The compounds of the present invention are CDK4/6 inhibitors and could be useful in the treatment of diseases and disorders mediated by CDK4/6, such as cancer, including mantle cell lymphoma, liposarcoma, non small cell lung cancer, melanoma, squamous cell esophageal cancer and breast cancer. The invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting CDK4/6 activity and to the treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及一种新型的吡咯吡嗪化合物，其化学式为(I)，其中R1、R2Y、R4、R8-R11、A和L的定义如本文所述，并且包括其盐，包括药学上可接受的盐。本发明的化合物是CDK4/6抑制剂，可用于治疗由CDK4/6介导的疾病和障碍，如癌症，包括曼托细胞淋巴瘤、脂肪肉瘤、非小细胞肺癌、黑色素瘤、鳞状细胞食管癌和乳腺癌。本发明还涉及包含本发明化合物的制药组合物。本发明还涉及使用本发明化合物或包含本发明化合物的制药组合物来抑制CDK4/6活性和治疗相关障碍的方法。